3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid

C12H16N2O5S — CID 119237314

IUPAC3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ccccc1NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-8(12(16)17)7-13-11(15)9-5-3-4-6-10(9)14-20(2,18)19/h3-6,8,14H,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyQYOKPYINDHUQOH-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.51
Rot. Bonds6

About 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid

3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid (PubChem CID 119237314) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid
PubChem CID119237314
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ccccc1NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-8(12(16)17)7-13-11(15)9-5-3-4-6-10(9)14-20(2,18)19/h3-6,8,14H,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyQYOKPYINDHUQOH-UHFFFAOYSA-N
XLogP0.51
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2-methylpropyl)-2-(methanesulfonamido)benzamide;hydrochloride
CID 119996445
N-[(2R)-butan-2-yl]-2-(methanesulfonamido)benzamide
CID 967070
2-(ethylsulfonylamino)-N-(2-methylpropyl)benzamide
CID 47111066
(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid
CID 120615522
2-[[[2-(ethylsulfonylamino)benzoyl]amino]methyl]-4-methylpentanoic acid
CID 119253441
N-(2-methylpropyl)-2-(propylsulfonylamino)benzamide
CID 47104367
2-[[2-(methanesulfonamido)benzoyl]amino]-N-(2-methoxyethyl)benzamide
CID 2230013
2-(methanesulfonamido)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813829
N-[(2R)-2-(ethylamino)propyl]-2-(ethylsulfonylamino)benzamide
CID 120650735
N-[(2,4-dichlorophenyl)methyl]-2-(methanesulfonamido)benzamide
CID 31321210
2-(methanesulfonamido)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813828
N-(2-aminoethyl)-2-(difluoromethylsulfonylamino)benzamide
CID 107000097

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid (CID 119237314) is 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid is CC(CNC(=O)c1ccccc1NS(C)(=O)=O)C(=O)O.
What is the InChIKey of 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid?
The InChIKey is QYOKPYINDHUQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8(12(16)17)7-13-11(15)9-5-3-4-6-10(9)14-20(2,18)19/h3-6,8,14H,7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid?
3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119237314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).